Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key MCRPKBUFXAKDKI-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccncc1
InChI
InChI=1S/C8H9NO2/c1-2-11-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9NO2
Molecular Weight 151.16
AlogP 0.88
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 39.19
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 11.0
Assay Description Organism Bioactivity Reference
Thrips luring activity against female Frankliniella occidentalis (western flower thrips) assessed as trapping of thrips using compound treated yellow sticky traps relative to untreated control under commercial greenhouse Frankliniella occidentalis 14.0
Thrips luring activity against female New Zealand Thrips obscuratus (flower thrips) assessed as induction of thrips to walk up odor-laden arm of Y-tube olfactometer by Y-tube olfactometer bioassay Thrips obscuratus 1.0 10'-3microL
Thrips luring activity against female Frankliniella occidentalis (western flower thrips) assessed as induction of thrips to walk up odor-laden arm of Y-tube olfactometer by Y-tube olfactometer bioassay Frankliniella occidentalis 1.0 10'-4microL
Thrips luring activity against female Thrips tabaci (onion thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips tabaci 30.8
Thrips luring activity against male New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 28.5
Thrips luring activity against female New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 31.6

Cross References

Resources Reference
ChEMBL CHEMBL2251613
PubChem 15291
SureChEMBL SCHEMBL24935
ZINC ZINC00388053